2-[4-(morpholin-4-ylmethyl)phenyl]-N-(thian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

C26H30F3N3OS — CID 157047817

IUPAC2-[4-(morpholin-4-ylmethyl)phenyl]-N-(thian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESFC(F)(F)Cn1c(-c2ccc(CN3CCOCC3)cc2)cc2c(NC3CCSCC3)cccc21
InChIInChI=1S/C26H30F3N3OS/c27-26(28,29)18-32-24-3-1-2-23(30-21-8-14-34-15-9-21)22(24)16-25(32)20-6-4-19(5-7-20)17-31-10-12-33-13-11-31/h1-7,16,21,30H,8-15,17-18H2
InChIKeyGQMMRRZSYMKENS-UHFFFAOYSA-N
MW489.61 g/mol
LogP6.01
Rot. Bonds6

About 2-[4-(morpholin-4-ylmethyl)phenyl]-N-(thian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

2-[4-(morpholin-4-ylmethyl)phenyl]-N-(thian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 157047817) has the molecular formula C26H30F3N3OS and a molecular weight of 489.61 g/mol. Its IUPAC name is 2-[4-(morpholin-4-ylmethyl)phenyl]-N-(thian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

Compound Name2-[4-(morpholin-4-ylmethyl)phenyl]-N-(thian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
PubChem CID157047817
Molecular FormulaC26H30F3N3OS
Molecular Weight489.61 g/mol
Exact Mass489.21
IUPAC Name2-[4-(morpholin-4-ylmethyl)phenyl]-N-(thian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESFC(F)(F)Cn1c(-c2ccc(CN3CCOCC3)cc2)cc2c(NC3CCSCC3)cccc21
InChIInChI=1S/C26H30F3N3OS/c27-26(28,29)18-32-24-3-1-2-23(30-21-8-14-34-15-9-21)22(24)16-25(32)20-6-4-19(5-7-20)17-31-10-12-33-13-11-31/h1-7,16,21,30H,8-15,17-18H2
InChIKeyGQMMRRZSYMKENS-UHFFFAOYSA-N
XLogP6.01
TPSA29.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.61
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-N-(thian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 157048361
N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4-(morpholin-4-ylmethyl)benzamide
CID 157047738
[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methylcarbamic acid
CID 175992945
N-[4-(morpholin-4-ylmethyl)phenyl]thian-4-amine
CID 21192595
ethane;2-methyl-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 157047391
4-cyano-N-[[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methyl]benzamide
CID 157048436
ethane;2-methyl-N-(4-methylcyclohexyl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 156712354
N-cyclopentyl-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]aniline
CID 142367265
2-[3-(methylamino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130361852
N-(1-methylpiperidin-4-yl)-2-[5-[(4-methylsulfanylanilino)methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 157047232
N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-(morpholin-4-ylmethyl)thiophene-2-carboxamide
CID 157048415
N-(1,1-dioxothian-4-yl)-2-(2-fluoro-4-methylphenyl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 157048389

Frequently Asked Questions

What is the IUPAC name of 2-[4-(morpholin-4-ylmethyl)phenyl]-N-(thian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
The IUPAC name of 2-[4-(morpholin-4-ylmethyl)phenyl]-N-(thian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 157047817) is 2-[4-(morpholin-4-ylmethyl)phenyl]-N-(thian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.
What is the SMILES notation for 2-[4-(morpholin-4-ylmethyl)phenyl]-N-(thian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
The canonical SMILES for 2-[4-(morpholin-4-ylmethyl)phenyl]-N-(thian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is FC(F)(F)Cn1c(-c2ccc(CN3CCOCC3)cc2)cc2c(NC3CCSCC3)cccc21.
What is the InChIKey of 2-[4-(morpholin-4-ylmethyl)phenyl]-N-(thian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
The InChIKey is GQMMRRZSYMKENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3OS/c27-26(28,29)18-32-24-3-1-2-23(30-21-8-14-34-15-9-21)22(24)16-25(32)20-6-4-19(5-7-20)17-31-10-12-33-13-11-31/h1-7,16,21,30H,8-15,17-18H2.
What are the key properties of 2-[4-(morpholin-4-ylmethyl)phenyl]-N-(thian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
2-[4-(morpholin-4-ylmethyl)phenyl]-N-(thian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 489.61 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(morpholin-4-ylmethyl)phenyl]-N-(thian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 157047817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).